5-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 665512
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(noc1Cn1c(ncc1)C1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)14-18-13(22-19-14)10-20-7-6-17-15(20)12-5-8-21-16(3,4)9-12/h6-7,11-12H,5,8-10H2,1-4H3
• InChIKey: IHPXMXGKBTUWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5355066
• LogD (pH = 7.4): 2.4214377
• Log P: 2.5408456
• 摩尔折射率: 84.5394 cm^3
• 极化性: 31.85519 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.82
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4